StartDate: 2025-04-23 08:04:47+00:00 CpuId: 30x Intel Xeon W 2000 (Cascade Lake-W B1/L1/R1) {Skylake}, 14nm++ CommitSHA: d7c6544b7fb4180d43d88fd5d4fb154ca52df23e CommitTime: 2025-04-23 07:17:16 +0200 CommitAuthor: Matthias Krack CommitSubject: ScaLAPACK 2.2.1 -> 2.2.2 #################### Building Image cp2k-intel-psmp #################### Dockerfile: /tools/docker/Dockerfile.test_intel-psmp Build-Path: / Build-Args: GIT_COMMIT_SHA=d7c6544b7fb4180d43d88fd5d4fb154ca52df23e Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 404MB Step 1/44 : FROM intel/hpckit:2024.2.1-0-devel-ubuntu22.04 2024.2.1-0-devel-ubuntu22.04: Pulling from intel/hpckit 9b857f539cb1: Already exists 339e75f6e7c9: Already exists d6dac3c4e114: Already exists d748b4e11265: Already exists dd608e284c1a: Already exists 963422b48254: Already exists 558ab9543bb6: Already exists 1b6e5e0744be: Already exists 272a1dd921df: Already exists Digest: sha256:78f286cdd1327d431bad0284475dde3c89cf7e882fe8b659cd5a590e87cc9cf6 Status: Downloaded newer image for intel/hpckit:2024.2.1-0-devel-ubuntu22.04 ---> 30418ebd0ce6 Step 2/44 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 773b28ee424d Step 3/44 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> f26a02ef1056 Step 4/44 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 7cdb10f0158c Step 5/44 : RUN mkdir scripts ---> Using cache ---> 31e595147fbd Step 6/44 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> d7a40748ffac Step 7/44 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 0083ab890dec Step 8/44 : RUN ./install_cp2k_toolchain.sh --install-all --with-dbcsr=no --with-intelmpi --with-mkl --with-libsmeagol --with-libtorch=no --with-deepmd=no --dry-run ---> Running in a739ecf05d0f MPI is detected and it appears to be Intel MPI You have chosen to use the Intel compiler, therefore the installation of the GNU compiler will be skipped. Compiling with 30 processes for target native. Wrote only configuration files (--dry-run). Removing intermediate container a739ecf05d0f ---> 949345c04065 Step 9/44 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 44fb36a24179 Step 10/44 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 4de52fd43d88 ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 11.4.0 found Found include directory /usr/include Step gcc took 0.00 seconds. ==================== Finding Intel compiler from system paths ==================== path to icx is /opt/intel/oneapi/compiler/2024.2/bin/icx path to icpx is /opt/intel/oneapi/compiler/2024.2/bin/icpx path to ifort is /opt/intel/oneapi/compiler/2024.2/bin/ifort CC is /opt/intel/oneapi/compiler/2024.2/bin/icx CXX is /opt/intel/oneapi/compiler/2024.2/bin/icpx FC is /opt/intel/oneapi/compiler/2024.2/bin/ifort Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.29.tar.gz -O OpenBLAS-0.3.29.tar.gz OpenBLAS-0.3.29.tar.gz: OK Checksum of OpenBLAS-0.3.29.tar.gz Ok ./f_check: 100: [: Illegal number: # mark_description OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.31.2-linux-x86_64.sh -O cmake-3.31.2-linux-x86_64.sh cmake-3.31.2-linux-x86_64.sh: OK Checksum of cmake-3.31.2-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.31.2 Step cmake took 6.00 seconds. ==================== Installing Ninja ==================== wget --quiet https://www.cp2k.org/static/downloads/ninja-v1.12.1.tar.gz -O ninja-v1.12.1.tar.gz ninja-v1.12.1.tar.gz: OK Checksum of ninja-v1.12.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/ninja-v1.12.1 Step ninja took 32.00 seconds. Removing intermediate container 4de52fd43d88 ---> ce32478278f8 Step 11/44 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> d992dce33178 Step 12/44 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 2c19d40b2deb ==================== Finding Intel MPI from system paths ==================== path to mpiexec is /opt/intel/oneapi/mpi/2021.13/bin/mpiexec path to mpiicc is /opt/intel/oneapi/mpi/2021.13/bin/mpiicc path to mpiicpc is /opt/intel/oneapi/mpi/2021.13/bin/mpiicpc path to mpiifort is /opt/intel/oneapi/mpi/2021.13/bin/mpiifort Found lib directory /opt/intel/oneapi/mpi/2021.13/lib libmpi is found in ld search path libmpicxx is found in ld search path I_MPI_CXX is icpx I_MPI_CC is icx I_MPI_FC is ifort MPICXX is /opt/intel/oneapi/mpi/2021.13/bin/mpiicpc MPICC is /opt/intel/oneapi/mpi/2021.13/bin/mpiicc MPIFC is /opt/intel/oneapi/mpi/2021.13/bin/mpiifort Step intelmpi took 1.00 seconds. Removing intermediate container 2c19d40b2deb ---> 37d549f9dd8d Step 13/44 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 0432ba65ddd4 Step 14/44 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 3fc21177adbb WARNING: (/opt/cp2k-toolchain/scripts/stage2/install_mkl.sh, line 23) MKL FFTW3 interface is present, but FFTW library is needed for FFTW-MPI wrappers. ==================== Finding MKL from system paths ==================== MKLROOT is found to be /opt/intel/oneapi/mkl/2024.2 libm is found in ld search path libdl is found in ld search path Step mkl took 0.00 seconds. ==================== Installing GMP ==================== wget --quiet https://www.cp2k.org/static/downloads/gmp-6.3.0.tar.gz -O gmp-6.3.0.tar.gz gmp-6.3.0.tar.gz: OK Checksum of gmp-6.3.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gmp-6.3.0 Step gmp took 36.00 seconds. Removing intermediate container 3fc21177adbb ---> d7f5eb877fba Step 15/44 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 0abbd5e06888 Step 16/44 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 9a5601c24d00 ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz -O fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 67.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz -O libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 393.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 70.00 seconds. ==================== Installing GreenX ==================== wget --quiet https://www.cp2k.org/static/downloads/greenX-2.1.tar.gz -O greenX-2.1.tar.gz greenX-2.1.tar.gz: OK Checksum of greenX-2.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/greenX-2.1 Step greenx took 14.00 seconds. ==================== Using libgrpp ==================== Step libgrpp took 0.00 seconds. Removing intermediate container 9a5601c24d00 ---> 421f6ec1eed4 Step 17/44 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> e36aff146702 Step 18/44 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in ac4c4e768d43 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz: OK Checksum of libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec Step libxsmm took 18.00 seconds. Step scalapack took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.6.6.tar.gz -O COSMA-v2.6.6.tar.gz COSMA-v2.6.6.tar.gz: OK Checksum of COSMA-v2.6.6.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz -O COSTA-v2.2.2.tar.gz COSTA-v2.2.2.tar.gz: OK Checksum of COSTA-v2.2.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.1.tar.gz -O Tiled-MM-v2.3.1.tar.gz Tiled-MM-v2.3.1.tar.gz: OK Checksum of Tiled-MM-v2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.6.6 Step cosma took 45.00 seconds. Removing intermediate container ac4c4e768d43 ---> 3c0d84122b9a Step 19/44 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> c23efb2250c8 Step 20/44 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 38270393f191 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2024.05.001.tar.gz -O elpa-2024.05.001.tar.gz elpa-2024.05.001.tar.gz: OK Checksum of elpa-2024.05.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2024.05.001/cpu Step elpa took 293.00 seconds. Removing intermediate container 38270393f191 ---> 1bce71f08828 Step 21/44 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> cad6de488c04 Step 22/44 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in dcc356622729 ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 61.00 seconds. ==================== Installing PLUMED ==================== wget --quiet https://www.cp2k.org/static/downloads/plumed-src-2.9.2.tgz -O plumed-src-2.9.2.tgz plumed-src-2.9.2.tgz: OK Checksum of plumed-src-2.9.2.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.9.2 Step plumed took 104.00 seconds. Step libtorch took 0.00 seconds. Step deepmd took 0.00 seconds. Removing intermediate container dcc356622729 ---> be5e757f9d2c Step 23/44 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> d4aea04e7939 Step 24/44 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 05c5da9e2699 ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.5.tar.gz -O hdf5-1.14.5.tar.gz hdf5-1.14.5.tar.gz: OK Checksum of hdf5-1.14.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.5 Step hdf5 took 88.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz -O libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 23.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.5.0.tar.gz -O spglib-2.5.0.tar.gz spglib-2.5.0.tar.gz: OK Checksum of spglib-2.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.5.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 16.00 seconds. ==================== Installing libsmeagol ==================== wget --quiet https://www.cp2k.org/static/downloads/libsmeagol-1.2.tar.gz -O libsmeagol-1.2.tar.gz libsmeagol-1.2.tar.gz: OK Checksum of libsmeagol-1.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libsmeagol-1.2 ifort: remark #10448: Intel(R) Fortran Compiler Classic (ifort) is now deprecated and will be discontinued late 2024. Intel recommends that customers transition now to using the LLVM-based Intel(R) Fortran Compiler (ifx) for continued Windows* and Linux* support, new language support, new language features, and optimizations. Use '-diag-disable=10448' to disable this message. Step libsmeagol took 33.00 seconds. Removing intermediate container 05c5da9e2699 ---> 51f8b7f35354 Step 25/44 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 46b287ef3ef4 Step 26/44 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 09e5034ecfda ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.14.tar.gz -O pugixml-1.14.tar.gz pugixml-1.14.tar.gz: OK Checksum of pugixml-1.14.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.14 Step pugixml took 7.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.0.tar.gz -O SpFFT-1.1.0.tar.gz SpFFT-1.1.0.tar.gz: OK Checksum of SpFFT-1.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.0 Step spfft took 6.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 7.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.7.0.tar.gz -O SIRIUS-7.7.0.tar.gz SIRIUS-7.7.0.tar.gz: OK Checksum of SIRIUS-7.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.7.0 patching file src/potential/xc_functional_base.hpp Reversed (or previously applied) patch detected! Assume -R? [n] Apply anyway? [n] Skipping patch. 1 out of 1 hunk ignored -- saving rejects to file src/potential/xc_functional_base.hpp.rej ERROR: (./scripts/stage8/install_sirius.sh, line 123) Non-zero exit code detected. The command '/bin/sh -c ./scripts/stage8/install_stage8.sh && rm -rf ./build' returned a non-zero code: 1 Pushing image of last succesful step 46b287ef3ef4... done. Summary: Docker build had non-zero exit status. Status: FAILED EndDate: 2025-04-23 08:30:59+00:00